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1bn3

CARBONIC ANHYDRASE II INHIBITOR

Method: X-RAY DIFFRACTION D_max: 59.3 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1bn3
deposition_date	1998-07-31
title	CARBONIC ANHYDRASE II INHIBITOR
keywords	CO2 HYDRATION, ZINC ENZYME, LYASE; LYASE
method	X-RAY DIFFRACTION

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Download Data

SAXS curve (.dat) P(r) distribution (.pr.out) Structure (CIF)

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2. SAXS Parameters (CRYSOL)

rg_guinier	18.45 Å
rg_electron	17.27 Å
i0	15216200.00
molecular_weight	29414.0 kDa
excluded_volume	36698 Å³
envelope_volume	40152 Å³
shell_volume	18937 Å³
envelope_diameter	59.8 Å
shell_rg	23.98 Å
envelope_rg	17.60 Å
shape_rg	17.25 Å
total_rg	18.29 Å
total_atoms	2518
n_residues	257
n_harmonics	20
q_range	— – 0.5000 Å⁻¹
n_points	101
shell_type	directional
solvent_density	0.3340 e/Å³
contrast_shell	0.0300 e/Å³
crysol_version	4.1.3

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3. P(r) Analysis (GNOM)

dmax	59.3 Å
rg_real	18.31 Å
rg_real_error	0.34 Å
i0_real	1.5220e+07
i0_real_error	1.8970e+05
rg_reciprocal	18.33 Å
i0_reciprocal	15220000.0000
total_estimate	0.8081
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	23.6 Å
skewness	0.071
kurtosis	-0.443
angular_range	— – 0.4300 Å⁻¹
current_alpha	0.0000
highest_alpha	2277000.0000
n_real_points	74
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.838; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.988; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	CARBONIC ANHYDRASE
formula_weight	29157.9 kDa
ec_number	4.2.1.1
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2634

SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK

Entity 2 non-polymer

description	MERCURY (II) ION
formula_weight	200.6 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2-THIAZINE-6-SULFINAMIDE-1,1-DIOXIDE
formula_weight	372.4 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	116

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6. Citations (1)

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length_a	42.700 Å
length_b	41.700 Å
length_c	73.000 Å
angle_alpha	90.00 °
angle_beta	104.60 °
angle_gamma	90.00 °
z_pdb	2

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	2.200 Å
resolution_low	6.500 Å
r_factor	0.1700
r_work	0.1700
r_free	—

fit	/app/data/saxs_computation/bn/1bn3/1bn3.fit
pddf	/app/data/pr_computation/bn/1bn3/1bn3.pr.out
profile	/app/data/saxs_computation/bn/1bn3/1bn3.dat

CARBONIC ANHYDRASE II INHIBITOR

SAXS Profile

P(r) Distribution

1. Structure Basics

Download Data

2. SAXS Parameters (CRYSOL)

3. P(r) Analysis (GNOM)

4. Crystallography & Experiment

Unit Cell

Symmetry

Refinement

Diffraction